GENERAL INFO

Title: /AsTaW As01Ta05W06O39-0H-iso-23975778
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114889
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO39Ta5W6
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -12
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.50
System 0.05
Elapsed 3.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.08
Elapsed 3.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.04
Elapsed 1.58

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.07
Elapsed 3.46

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -350.1240 eV
Kinetic Energy 411.4266 eV
Coulomb (Steric+OrbInt) Energy 76.6486 eV
XC Energy -437.6113 eV
Solvation -170.7563 eV
Total Bonding Energy -470.4165 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060701
Orthogonalized Fragments: 0.00039658101128
SCF: 0.00030309409918

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
7.72754491 8.95142110 4.70605997 12.72752492

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.23754881 8.55941352 -47.35116680 53.69975804 4.04847621 -21.46220923

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.381843 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.550 41.834 237.215 328.599
Internal Energy (kcal.mol-1): 0.889 0.889 115.528 117.305
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.781 222.743
G (kJ.mol-1 // kcal.mol-1) -45304.9 // -10828.1

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.126391 -0.035022 3.576919
Ta 0.068534 -0.032144 -3.603593
Ta 2.582313 -1.923606 1.907131
Ta -2.593788 1.848421 -1.764547
Ta -2.630488 -2.072623 -1.782086
As -0.082010 -0.125357 0.014839
W -0.117542 3.636936 0.006594
W 2.590314 1.755027 -1.907063
W -2.605848 -2.056360 1.740549
W -2.586579 1.864785 1.729627
W 2.597138 1.751419 1.911002
W 2.593541 -1.865573 -1.901686
O 0.977674 -0.105587 1.377922
O -1.106129 -1.481159 0.029588
O 0.935029 -0.115903 -1.381671
O -0.983042 1.360980 0.002519
O -3.095522 0.117132 1.618030
O 3.009870 -1.629756 -0.061227
O -3.102639 0.056174 -1.625230
O 3.018025 1.728563 0.011005
O 1.578875 -3.293546 -1.685806
O 1.124696 2.937737 1.316114
O -1.203985 -1.374612 -3.042681
O -1.157905 1.393794 2.906204
O -1.159976 1.401176 -3.055978
O -1.226697 -1.315804 2.894039
O 1.152393 2.973384 -1.294756
O 1.628770 -3.441713 1.659957
O 3.518609 0.183606 2.143628
O -3.539687 -2.189268 0.082683
O 3.502686 0.157495 -2.103913
O -3.436365 2.316247 0.056875
O 1.544427 1.442701 3.490440
O 1.680298 -1.294023 -3.518694
O -1.475492 3.564607 1.361135
O -1.992822 -3.790129 -1.736580
O -1.978907 -3.714367 1.805889
O -1.448472 3.600801 -1.332569
O 1.590394 -1.352912 3.581379
O 1.566142 1.452288 -3.462590
O -0.254252 0.013584 5.354573
O 4.096425 -2.574238 -2.557769
O -0.134013 -0.022718 -5.413160
O 0.289441 5.363501 0.046045
O 4.164978 -2.585924 2.565487
O 3.776464 2.938043 -2.485891
O -3.856587 2.608915 -2.849698
O -3.980546 -2.188139 2.874469
O -4.097839 -2.309538 -2.866199
O -3.755160 2.581825 2.866196
O 3.748066 2.965679 2.502548

Total CPs

Type CP Number
3,-3 51
3,+1 32
3,-1 74
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.126391 -0.035022 3.576919 0.3882646E+07
2 0.068534 -0.032144 -3.603593 0.3882647E+07
3 2.582313 -1.923606 1.907131 0.3882647E+07
4 -2.593788 1.848421 -1.764547 0.3882647E+07
5 -2.630488 -2.072623 -1.782086 0.3882647E+07
6 -0.082010 -0.125357 0.014839 0.4276096E+05
7 -0.117542 3.636936 0.006594 0.4361415E+07
8 2.590314 1.755027 -1.907063 0.4361415E+07
9 -2.605848 -2.056360 1.740549 0.4361415E+07
10 -2.586579 1.864785 1.729627 0.4361415E+07
11 2.597138 1.751419 1.911002 0.4361415E+07
12 2.593541 -1.865573 -1.901686 0.4361416E+07
13 0.977674 -0.105587 1.377922 0.3190123E+03
14 -1.106129 -1.481159 0.029588 0.3190848E+03
15 0.935029 -0.115903 -1.381671 0.3190410E+03
16 -0.983042 1.360980 0.002519 0.3190088E+03
17 -3.095522 0.117132 1.618030 0.3190034E+03
18 3.009870 -1.629756 -0.061227 0.3188023E+03
19 -3.102639 0.056174 -1.625230 0.3189086E+03
20 3.018025 1.728563 0.011005 0.3188411E+03
21 1.578875 -3.293546 -1.685806 0.3192220E+03
22 1.124696 2.937737 1.316114 0.3188709E+03
23 -1.203985 -1.374612 -3.042681 0.3187909E+03
24 -1.157905 1.393794 2.906204 0.3188544E+03
25 -1.159976 1.401176 -3.055978 0.3188051E+03
26 -1.226697 -1.315804 2.894039 0.3188023E+03
27 1.152393 2.973384 -1.294756 0.3188586E+03
28 1.628770 -3.441713 1.659957 0.3190802E+03
29 3.518609 0.183606 2.143628 0.3190357E+03
30 -3.539687 -2.189268 0.082683 0.3188553E+03
31 3.502686 0.157495 -2.103913 0.3189982E+03
32 -3.436365 2.316247 0.056875 0.3188793E+03
33 1.544427 1.442701 3.490440 0.3188746E+03
34 1.680298 -1.294023 -3.518694 0.3188595E+03
35 -1.475492 3.564607 1.361135 0.3189144E+03
36 -1.992822 -3.790129 -1.736580 0.3190205E+03
37 -1.978907 -3.714367 1.805889 0.3191587E+03
38 -1.448472 3.600801 -1.332569 0.3189290E+03
39 1.590394 -1.352912 3.581379 0.3188241E+03
40 1.566142 1.452288 -3.462590 0.3189096E+03
41 -0.254252 0.013584 5.354573 0.3190423E+03
42 4.096425 -2.574238 -2.557769 0.3191062E+03
43 -0.134013 -0.022718 -5.413160 0.3190321E+03
44 0.289441 5.363501 0.046045 0.3191462E+03
45 4.164978 -2.585924 2.565487 0.3189896E+03
46 3.776464 2.938043 -2.485891 0.3191511E+03
47 -3.856587 2.608915 -2.849698 0.3190089E+03
48 -3.980546 -2.188139 2.874469 0.3191092E+03
49 -4.097839 -2.309538 -2.866199 0.3189848E+03
50 -3.755160 2.581825 2.866196 0.3191259E+03
51 3.748066 2.965679 2.502548 0.3191434E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.198288 1.781327 -0.256284 0.2471883E-01 0.9220059E-01 0.1047739E-01 0.1567687E+01 -0.2572222E+01 0.2138933E-01 -0.1972852E-01 0.1660815E-02
54 -3.103983 -0.383757 0.014437 0.5250390E-02 0.2046362E-01 0.3427553E-03 0.5340928E+00 -0.1443736E+01 0.3865998E-02 -0.2616091E-02 0.1249907E-02
55 -1.287817 2.383955 0.725797 0.2532490E-01 0.9848182E-01 0.1334954E-01 0.1528164E+01 -0.4205765E+01 0.2268432E-01 -0.2074818E-01 0.1936135E-02
56 -1.746867 -0.038693 0.775836 0.8480991E-02 0.3224316E-01 0.8872045E-03 0.7537949E+00 -0.1528860E+01 0.6386557E-02 -0.4712324E-02 0.1674233E-02
60 -1.804703 -0.003975 -2.534883 0.1048282E-01 0.4489997E-01 0.1385617E-02 0.7706027E+00 -0.1294436E+01 0.8924997E-02 -0.6625001E-02 0.2299996E-02
61 -1.738378 -0.051625 -0.759452 0.8497371E-02 0.3093156E-01 0.8312644E-03 0.7882893E+00 -0.1554839E+01 0.6171219E-02 -0.4609548E-02 0.1561671E-02
67 -1.803789 0.032109 2.456578 0.1125188E-01 0.5319538E-01 0.1927825E-02 0.7318933E+00 -0.1285967E+01 0.1048812E-01 -0.7677394E-02 0.2810726E-02
72 -0.526446 0.746499 1.567354 0.8607925E-02 0.3265843E-01 0.8543558E-03 0.7628667E+00 -0.1448593E+01 0.6481156E-02 -0.4797705E-02 0.1683451E-02
75 -2.286414 -1.835801 -0.345440 0.2614303E-01 0.1028947E+00 0.1178288E-01 0.1542221E+01 -0.2051527E+01 0.2376105E-01 -0.2179842E-01 0.1962626E-02
78 -0.219618 2.291840 1.941362 0.6336726E-02 0.2648284E-01 0.7417198E-03 0.5646208E+00 -0.2155636E+01 0.5036838E-02 -0.3452966E-02 0.1583871E-02
80 -2.034055 2.972424 -0.007495 0.1205794E-01 0.5443945E-01 0.1783595E-02 0.8025789E+00 -0.1172079E+01 0.1089374E-01 -0.8177616E-02 0.2716122E-02
81 -0.575739 0.777805 -1.603031 0.7523551E-02 0.2744840E-01 0.5757504E-03 0.7252164E+00 -0.1398110E+01 0.5404151E-02 -0.3946202E-02 0.1457949E-02
86 0.532730 1.485784 0.853903 0.7531966E-02 0.2958121E-01 0.6765375E-03 0.6741830E+00 -0.1411560E+01 0.5761167E-02 -0.4127030E-02 0.1634136E-02
88 1.646914 -0.810261 -0.000785 0.8600855E-02 0.3479963E-01 0.9462248E-03 0.7149481E+00 -0.1422388E+01 0.6836602E-02 -0.4973297E-02 0.1863306E-02
89 -0.592020 -0.823161 1.546864 0.9681818E-02 0.3677033E-01 0.1182104E-02 0.8242213E+00 -0.1564125E+01 0.7391175E-02 -0.5589768E-02 0.1801407E-02
90 -0.666375 -0.899784 -1.560666 0.7900492E-02 0.2898718E-01 0.7016423E-03 0.7450132E+00 -0.1500522E+01 0.5731024E-02 -0.4215252E-02 0.1515772E-02
94 -1.421652 2.302913 -0.819965 0.2342015E-01 0.8639311E-01 0.8920153E-02 0.1529151E+01 -0.2368968E+01 0.1990336E-01 -0.1820843E-01 0.1694923E-02
95 0.234660 1.975957 2.279342 0.6210463E-02 0.2534260E-01 0.6403189E-03 0.5705608E+00 -0.1860453E+01 0.4826246E-02 -0.3316841E-02 0.1509404E-02
99 -0.144932 2.258427 -2.036651 0.5301027E-02 0.2093082E-01 0.5126547E-03 0.5305915E+00 -0.3391252E+01 0.3951207E-02 -0.2669711E-02 0.1281497E-02
108 1.139092 0.603306 -2.464707 0.2308736E-01 0.8666831E-01 0.1060291E-01 0.1488367E+01 -0.5045149E+01 0.1981948E-01 -0.1797188E-01 0.1847598E-02
109 1.675954 0.732242 -0.016649 0.6682016E-02 0.2588681E-01 0.5167129E-03 0.6310260E+00 -0.1407198E+01 0.4995103E-02 -0.3518504E-02 0.1476599E-02
110 0.108482 2.086843 -2.215117 0.5321481E-02 0.2085329E-01 0.5401469E-03 0.5359935E+00 -0.5949578E+01 0.3941266E-02 -0.2669210E-02 0.1272056E-02
111 0.545520 1.500961 -0.846509 0.7140473E-02 0.2769615E-01 0.5890634E-03 0.6587775E+00 -0.1404167E+01 0.5376259E-02 -0.3828479E-02 0.1547779E-02
112 2.077956 -0.006334 2.840922 0.1071998E-01 0.4521013E-01 0.1162155E-02 0.7943904E+00 -0.1086672E+01 0.9031459E-02 -0.6760386E-02 0.2271074E-02
121 1.256840 0.670075 2.391516 0.2402146E-01 0.9004560E-01 0.1175333E-01 0.1530440E+01 -0.6594743E+01 0.2074966E-01 -0.1898791E-01 0.1761743E-02
124 1.756925 2.535141 0.010506 0.1268488E-01 0.6349408E-01 0.2680144E-02 0.7487853E+00 -0.1246325E+01 0.1256332E-01 -0.9253126E-02 0.3310197E-02
130 2.216073 -0.241977 -1.735441 0.2138570E-01 0.8049222E-01 0.8011322E-02 0.1410583E+01 -0.2689404E+01 0.1814624E-01 -0.1616943E-01 0.1976813E-02
131 2.262541 -0.391039 1.762019 0.1977622E-01 0.7208691E-01 0.5306219E-02 0.1382490E+01 -0.1832241E+01 0.1616696E-01 -0.1431220E-01 0.1854765E-02
135 1.490268 -0.921675 2.258507 0.2520128E-01 0.9347951E-01 0.1051449E-01 0.1596863E+01 -0.2377934E+01 0.2179967E-01 -0.2022946E-01 0.1570210E-02
136 2.122560 0.055307 -2.894225 0.1148456E-01 0.5158965E-01 0.1644483E-02 0.7808627E+00 -0.1192343E+01 0.1027679E-01 -0.7656174E-02 0.2620620E-02
141 2.984180 0.041642 0.219152 0.4625860E-02 0.1847497E-01 0.3716262E-03 0.4790162E+00 -0.2440577E+01 0.3447904E-02 -0.2277065E-02 0.1170839E-02
154 1.088222 -0.591893 -2.548494 0.2743891E-01 0.1067677E+00 0.1539847E-01 0.1611084E+01 -0.3674823E+01 0.2496176E-01 -0.2323161E-01 0.1730154E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.753411 1.569313 -0.866346 0.4119324E-01 0.1729731E+00 0.7272186E-01 0.1957392E+01 0.1434400E-01 0.4293619E-01 -0.4262911E-01 0.3070874E-03
57 -2.848128 -0.915132 1.674439 0.6821814E-01 0.2803974E+00 0.2176149E+00 0.2799017E+01 0.1402518E-01 0.7943446E-01 -0.8876956E-01 -0.9335099E-02
58 -2.872380 -0.951023 -1.696851 0.7586355E-01 0.3276509E+00 0.3019072E+00 0.2859282E+01 0.7357169E-02 0.9364376E-01 -0.1053748E+00 -0.1173102E-01
62 -2.287984 -2.992705 -1.756892 0.1894514E+00 0.7522936E+00 0.1999509E+01 0.5724298E+01 0.1162564E-01 0.3048136E+00 -0.4215539E+00 -0.1167402E+00
63 -2.266852 -2.949445 1.775802 0.2210747E+00 0.8444605E+00 0.2691802E+01 0.6595769E+01 0.1643052E-02 0.3728212E+00 -0.5345273E+00 -0.1617061E+00
64 -3.097152 -2.129893 -0.796454 0.9972994E-01 0.4078301E+00 0.5263794E+00 0.3623902E+01 0.1841616E-01 0.1295524E+00 -0.1571472E+00 -0.2759484E-01
68 -3.027491 2.091634 -0.799730 0.1048623E+00 0.4318798E+00 0.5871122E+00 0.3720626E+01 0.1819295E-01 0.1389326E+00 -0.1698953E+00 -0.3096266E-01
69 -2.856472 0.887343 -1.687931 0.1702899E+00 0.6930418E+00 0.1641439E+01 0.5201979E+01 0.1733229E-01 0.2657232E+00 -0.3581859E+00 -0.9246271E-01
70 -1.991577 2.750614 1.524264 0.1061682E+00 0.4170208E+00 0.5541267E+00 0.3933507E+01 0.1722795E-01 0.1378515E+00 -0.1714479E+00 -0.3359635E-01
71 -2.845945 0.922752 1.667431 0.1912068E+00 0.7708757E+00 0.2062152E+01 0.5672846E+01 0.2327336E-01 0.3106901E+00 -0.4286613E+00 -0.1179712E+00
73 -1.875863 -1.697053 -2.441901 0.1112522E+00 0.4689018E+00 0.6864628E+00 0.3781920E+01 0.2072976E-01 0.1520398E+00 -0.1868542E+00 -0.3481440E-01
74 -1.828421 -1.738692 -0.864098 0.4024007E-01 0.1688341E+00 0.7034281E-01 0.1928638E+01 0.2340246E-01 0.4170651E-01 -0.4120450E-01 0.5020124E-03
76 -1.820276 -1.724834 0.870483 0.5200691E-01 0.2040936E+00 0.1101165E+00 0.2446539E+01 0.3695960E-01 0.5482074E-01 -0.5861806E-01 -0.3797323E-02
77 -1.870677 -1.652553 2.343662 0.1393357E+00 0.5719391E+00 0.1062496E+01 0.4511983E+01 0.1366180E-01 0.2028473E+00 -0.2627098E+00 -0.5986254E-01
79 -1.987033 2.763539 -1.531332 0.8641476E-01 0.3620210E+00 0.3879503E+00 0.3215086E+01 0.6851844E-02 0.1088339E+00 -0.1271625E+00 -0.1832861E-01
82 -0.184410 -3.564433 1.740632 0.2624716E-02 0.8467636E-02 0.1307338E-03 0.4064322E+00 0.1250360E+00 0.1554669E-02 -0.9924297E-03 0.5622397E-03
83 -3.023549 2.100988 0.831661 0.1489642E+00 0.5797531E+00 0.1160669E+01 0.4975535E+01 0.3256361E-01 0.2168164E+00 -0.2886946E+00 -0.7187815E-01
84 -1.830195 1.605620 -2.443603 0.1261192E+00 0.5303021E+00 0.8968418E+00 0.4121533E+01 0.1502469E-01 0.1794527E+00 -0.2263300E+00 -0.4687723E-01
85 -1.753253 1.583349 0.849738 0.4562442E-01 0.1780830E+00 0.7879196E-01 0.2254168E+01 0.2142979E-01 0.4640671E-01 -0.4829267E-01 -0.1885956E-02
93 1.754737 0.806998 1.619582 0.3510140E-01 0.1337751E+00 0.4043328E-01 0.1938408E+01 0.3520820E-01 0.3310046E-01 -0.3275716E-01 0.3433090E-03
96 -0.178703 -3.507946 -1.724538 0.2752192E-02 0.8863071E-02 0.1412134E-03 0.4202362E+00 0.1659420E+00 0.1632369E-02 -0.1048971E-02 0.5833983E-03
97 0.023764 2.142581 -2.154144 0.5325351E-02 0.2067145E-01 0.5784005E-03 0.5413639E+00 0.6682979E+01 0.3911524E-02 -0.2655186E-02 0.1256339E-02
98 -0.028209 2.150299 2.074878 0.6431807E-02 0.2545863E-01 0.9636840E-03 0.6020969E+00 0.1404829E+01 0.4881796E-02 -0.3398933E-02 0.1482863E-02
101 -0.554935 0.714223 3.212331 0.1093266E+00 0.4695555E+00 0.6712867E+00 0.3668340E+01 0.1335025E-01 0.1500296E+00 -0.1826704E+00 -0.3264076E-01
102 -0.539177 2.451490 0.004795 0.4247181E-01 0.1667727E+00 0.6691927E-01 0.2136270E+01 0.2085936E-01 0.4264009E-01 -0.4358701E-01 -0.9469230E-03
103 -0.592411 -0.707712 3.204836 0.1234045E+00 0.5333675E+00 0.8785336E+00 0.3951892E+01 0.5661746E-02 0.1767200E+00 -0.2200982E+00 -0.4337816E-01
104 -0.515376 0.590143 0.010260 0.1704521E+00 0.4197314E+00 0.1012137E+01 0.8602916E+01 0.6449549E-02 0.2204100E+00 -0.3358871E+00 -0.1154771E+00
105 -0.584810 0.724332 -3.303521 0.1316326E+00 0.5503210E+00 0.9747875E+00 0.4265168E+01 0.1425719E-01 0.1895206E+00 -0.2414610E+00 -0.5194039E-01
106 -0.828700 3.601692 -0.706325 0.1652507E+00 0.6441255E+00 0.1456347E+01 0.5323715E+01 0.3844884E-01 0.2502351E+00 -0.3394388E+00 -0.8920374E-01
107 -0.841210 3.580545 0.724898 0.1524958E+00 0.5945411E+00 0.1226090E+01 0.5045000E+01 0.4799600E-01 0.2240677E+00 -0.2995001E+00 -0.7543241E-01
113 0.919501 -0.695849 -3.545885 0.1080881E+00 0.4461831E+00 0.6264100E+00 0.3787883E+01 0.3397042E-01 0.1447842E+00 -0.1780227E+00 -0.3323846E-01
114 0.483520 -0.072965 -2.438510 0.4693974E-01 0.1974820E+00 0.9895776E-01 0.2131344E+01 0.1429300E-01 0.5045125E-01 -0.5153200E-01 -0.1080754E-02
115 0.406391 -0.121234 -0.658051 0.1747381E+00 0.4372005E+00 0.1089489E+01 0.8608187E+01 0.4338210E-02 0.2296794E+00 -0.3500587E+00 -0.1203793E+00
116 0.426308 -0.115218 0.672241 0.1748638E+00 0.4417280E+00 0.1098216E+01 0.8530177E+01 0.3313177E-02 0.2306221E+00 -0.3508122E+00 -0.1201901E+00
117 0.535896 -0.069547 2.422190 0.5042550E-01 0.2134328E+00 0.1170078E+00 0.2222128E+01 0.1917737E-01 0.5533360E-01 -0.5730899E-01 -0.1975390E-02
118 0.904342 -0.732398 3.566326 0.1325065E+00 0.5383708E+00 0.9544204E+00 0.4408190E+01 0.4058169E-01 0.1886135E+00 -0.2426343E+00 -0.5402080E-01
119 -0.038686 -0.027245 -4.573695 0.1958429E+00 0.7479759E+00 0.2079593E+01 0.6084690E+01 0.2880742E-02 0.3142961E+00 -0.4415981E+00 -0.1273021E+00
120 0.857378 0.744313 -3.518032 0.9139701E-01 0.3800304E+00 0.4384103E+00 0.3362648E+01 0.5326522E-02 0.1165846E+00 -0.1381616E+00 -0.2157699E-01
122 0.559714 3.269987 -0.676254 0.1424788E+00 0.5903646E+00 0.1124188E+01 0.4536732E+01 0.1596854E-01 0.2099910E+00 -0.2723909E+00 -0.6239987E-01
123 0.545008 3.250944 0.694147 0.1425679E+00 0.5944090E+00 0.1130575E+01 0.4510561E+01 0.1495788E-01 0.2107814E+00 -0.2729606E+00 -0.6217918E-01
125 0.875169 0.741982 3.518186 0.1075729E+00 0.4407544E+00 0.6175149E+00 0.3804122E+01 0.1629675E-01 0.1433209E+00 -0.1764532E+00 -0.3313227E-01
127 1.731861 0.803372 -1.620511 0.3285560E-01 0.1232904E+00 0.3371939E-01 0.1883791E+01 0.3472309E-01 0.3022563E-01 -0.2962865E-01 0.5969751E-03
129 3.054834 -0.800280 -2.002410 0.7084113E-01 0.2808100E+00 0.2257325E+00 0.2976298E+01 0.1476390E-01 0.8162558E-01 -0.9304867E-01 -0.1142309E-01
132 1.739401 -1.009948 1.609146 0.3672382E-01 0.1529578E+00 0.5506836E-01 0.1827909E+01 0.3793843E-01 0.3714268E-01 -0.3604590E-01 0.1096780E-02
133 2.053789 -1.612755 2.783957 0.1144171E+00 0.4575982E+00 0.6889786E+00 0.4060823E+01 0.1142861E-01 0.1536924E+00 -0.1929853E+00 -0.3929287E-01
134 1.730589 -0.979181 -1.613390 0.3969271E-01 0.1506627E+00 0.5485657E-01 0.2112477E+01 0.9681395E-01 0.3837176E-01 -0.3907785E-01 -0.7060882E-03
137 2.033102 1.584513 -2.728037 0.1654195E+00 0.6426367E+00 0.1458900E+01 0.5345137E+01 0.3761159E-01 0.2502303E+00 -0.3398015E+00 -0.8957116E-01
138 2.025835 1.577884 2.741494 0.1510822E+00 0.5840988E+00 0.1192768E+01 0.5056098E+01 0.2786409E-01 0.2204023E+00 -0.2947800E+00 -0.7437764E-01
139 3.061563 -0.816973 2.024856 0.5562956E-01 0.2329075E+00 0.1454403E+00 0.2398496E+01 0.4306377E-02 0.6209408E-01 -0.6596128E-01 -0.3867201E-02
142 1.824771 2.390721 -1.568867 0.1266465E+00 0.5305364E+00 0.8749059E+00 0.4148456E+01 0.1020827E-01 0.1801272E+00 -0.2276203E+00 -0.4749308E-01
143 2.803150 -1.738700 -0.917779 0.1557918E+00 0.6325902E+00 0.1335478E+01 0.4913582E+01 0.8434029E-02 0.2349435E+00 -0.3117395E+00 -0.7679598E-01
144 2.797810 -1.770187 0.865048 0.1077396E+00 0.4662068E+00 0.6568700E+00 0.3605734E+01 0.6709511E-02 0.1477435E+00 -0.1789354E+00 -0.3119183E-01
145 3.229882 2.392218 -2.219752 0.2224233E+00 0.8078635E+00 0.2622599E+01 0.6964803E+01 0.2302874E-02 0.3690860E+00 -0.5362061E+00 -0.1671201E+00
146 3.217607 2.405258 2.230436 0.2212075E+00 0.8061712E+00 0.2597635E+01 0.6915957E+01 0.5563147E-02 0.3666721E+00 -0.5318014E+00 -0.1651293E+00
147 3.430598 -2.277444 2.260594 0.1880214E+00 0.7035029E+00 0.1878629E+01 0.6044487E+01 0.2212094E-01 0.2944302E+00 -0.4129848E+00 -0.1185545E+00
148 3.403483 -2.246342 -2.255689 0.2147435E+00 0.7831817E+00 0.2439900E+01 0.6775647E+01 0.1309258E-01 0.3516371E+00 -0.5074788E+00 -0.1558417E+00
149 2.803734 1.738576 0.897868 0.1383240E+00 0.5740833E+00 0.1056558E+01 0.4440863E+01 0.1441979E-01 0.2019066E+00 -0.2602924E+00 -0.5838578E-01
150 -3.416845 -2.199141 -2.361952 0.1868368E+00 0.7049268E+00 0.1869172E+01 0.5969070E+01 0.2462909E-01 0.2928110E+00 -0.4093904E+00 -0.1165793E+00
151 -3.346738 -2.125767 2.350295 0.2143374E+00 0.7945162E+00 0.2462875E+01 0.6657948E+01 0.1531747E-01 0.3528297E+00 -0.5070303E+00 -0.1542006E+00
152 -1.819847 1.606740 2.347098 0.1532082E+00 0.6265240E+00 0.1296863E+01 0.4824795E+01 0.1059775E-01 0.2303727E+00 -0.3041145E+00 -0.7374173E-01
153 -0.611075 -0.740489 -3.296213 0.1423106E+00 0.6004469E+00 0.1157878E+01 0.4451785E+01 0.1436763E-01 0.2114520E+00 -0.2727923E+00 -0.6134028E-01
155 -0.580929 -0.778056 0.024473 0.1856867E+00 0.4837176E+00 0.1271627E+01 0.8609724E+01 0.2707640E-01 0.2541477E+00 -0.3873661E+00 -0.1332183E+00
156 -0.076400 -0.009022 4.529970 0.1968988E+00 0.7574018E+00 0.2114628E+01 0.6063059E+01 0.4437760E-02 0.3175741E+00 -0.4457978E+00 -0.1282237E+00
157 0.100958 4.567122 0.027866 0.2211344E+00 0.8147979E+00 0.2618623E+01 0.6838969E+01 0.2775398E-02 0.3679820E+00 -0.5322646E+00 -0.1642826E+00
158 1.812695 2.370501 1.583102 0.1266334E+00 0.5321990E+00 0.8783717E+00 0.4134786E+01 0.1205134E-01 0.1803886E+00 -0.2277273E+00 -0.4733879E-01
159 2.071517 -2.739999 1.775756 0.2015483E+00 0.7779321E+00 0.2234499E+01 0.6137194E+01 0.5478725E-02 0.3285854E+00 -0.4626877E+00 -0.1341023E+00
160 2.045875 -2.635986 -1.786263 0.2264136E+00 0.8662434E+00 0.2842248E+01 0.6690791E+01 0.2220219E-02 0.3858678E+00 -0.5551747E+00 -0.1693069E+00
161 3.066203 0.891914 -2.005741 0.1819696E+00 0.7044609E+00 0.1791026E+01 0.5715938E+01 0.4327308E-01 0.2851874E+00 -0.3942596E+00 -0.1090722E+00
162 3.080494 0.903642 2.029729 0.1905679E+00 0.7336725E+00 0.1969548E+01 0.5927347E+01 0.3473042E-01 0.3034759E+00 -0.4235337E+00 -0.1200578E+00
163 -3.088898 -2.119829 0.848681 0.1572118E+00 0.6020639E+00 0.1294679E+01 0.5241380E+01 0.4612836E-01 0.2318292E+00 -0.3131425E+00 -0.8131325E-01
164 2.800122 1.740221 -0.885479 0.1316121E+00 0.5509305E+00 0.9529412E+00 0.4259343E+01 0.1157301E-01 0.1895968E+00 -0.2414610E+00 -0.5186420E-01
165 2.099822 -1.548107 -2.751000 0.1444612E+00 0.5489918E+00 0.1068261E+01 0.4992285E+01 0.2212452E-01 0.2056954E+00 -0.2741429E+00 -0.6844748E-01
166 -3.270490 2.256002 -2.345174 0.1910199E+00 0.7283720E+00 0.1965916E+01 0.5994102E+01 0.3334725E-02 0.3033093E+00 -0.4245257E+00 -0.1212163E+00
167 -3.215769 2.251554 2.340975 0.2174435E+00 0.8050535E+00 0.2530356E+01 0.6730271E+01 0.1650068E-02 0.3599351E+00 -0.5186068E+00 -0.1586717E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -1.209577 0.003218 1.573635 0.5242091E-02 0.2007403E-01 0.1463676E-03 0.5430245E+00 -0.3301183E+00 0.3799868E-02 -0.2581227E-02 0.1218641E-02
65 -2.381430 -0.070656 0.010252 0.4612553E-02 0.1837661E-01 0.1551562E-03 0.4792734E+00 -0.6569220E+00 0.3429744E-02 -0.2265336E-02 0.1164408E-02
66 -1.164542 -0.037095 -1.625825 0.4819745E-02 0.1698805E-01 0.1069769E-03 0.5578400E+00 -0.3769910E+00 0.3226201E-02 -0.2205389E-02 0.1020812E-02
87 -1.892015 2.738953 -0.015134 0.1182696E-01 0.5234858E-01 0.1136871E-02 0.8081591E+00 -0.6663791E+00 0.1048751E-01 -0.7887880E-02 0.2599633E-02
91 1.955166 0.035093 -2.667458 0.1123487E-01 0.4993559E-01 0.1038294E-02 0.7777072E+00 -0.6189042E+00 0.9940735E-02 -0.7397571E-02 0.2543163E-02
92 0.024725 1.592683 -1.648838 0.4109904E-02 0.1636031E-01 0.1107168E-03 0.4441618E+00 -0.2574400E+00 0.3029494E-02 -0.1968911E-02 0.1060583E-02
100 0.059583 1.542269 1.597457 0.4705937E-02 0.1921530E-01 0.1487169E-03 0.4739249E+00 -0.3451831E+00 0.3581992E-02 -0.2360159E-02 0.1221833E-02
126 1.100018 1.493170 -0.010627 0.4219091E-02 0.1664315E-01 0.1030538E-03 0.4561165E+00 -0.5843364E-01 0.3090159E-02 -0.2019530E-02 0.1070629E-02
128 2.334918 0.047496 -0.011309 0.3930430E-02 0.1617704E-01 0.1203660E-03 0.4169790E+00 -0.2671484E+00 0.2977236E-02 -0.1910211E-02 0.1067025E-02
140 2.025845 -0.013817 2.762386 0.1071129E-01 0.4499548E-01 0.1001233E-02 0.7971026E+00 -0.8906726E+00 0.8993663E-02 -0.6738457E-02 0.2255206E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 117 1 13 2.359078 2.361044 29
2 101 1 24 2.034893 2.035133 30
3 103 1 26 1.984333 1.984622 26
4 125 1 33 2.049871 2.050111 25
5 118 1 39 1.969812 1.970086 27
6 156 1 41 1.818600 1.818609 23
7 116 2 13 1.726650 1.726684 22
8 155 2 14 1.699187 1.699232 21
9 115 2 15 1.727628 1.727660 24
10 104 2 16 1.738163 1.738176 23
11 114 3 15 2.386371 2.388648 28
12 153 3 23 1.932912 1.933103 23
13 105 3 25 1.965585 1.965783 27
14 113 3 34 2.048739 2.048994 24
15 120 3 40 2.113350 2.113614 27
16 119 3 43 1.820891 1.820902 24
17 102 4 16 2.434971 2.436827 29
18 123 4 22 1.935685 1.936145 26
19 122 4 27 1.935600 1.936057 26
20 107 4 35 1.919387 1.919860 25
21 106 4 38 1.888396 1.888762 27
22 157 4 44 1.774322 1.774324 21
23 132 5 13 2.481959 2.484268 29
24 144 5 18 2.035580 2.035790 26
25 159 5 28 1.809693 1.809716 22
26 139 5 29 2.317957 2.318235 27
27 133 5 39 2.027980 2.028200 26
28 147 5 45 1.837642 1.837656 23
29 127 6 15 2.552722 2.554223 29
30 164 6 20 1.965355 1.965799 23
31 142 6 27 1.981649 1.982103 25
32 161 6 31 1.850211 1.850564 23
33 137 6 40 1.886861 1.887241 24
34 145 6 46 1.772433 1.772443 23
35 53 7 16 2.440209 2.441983 27
36 69 7 19 1.868285 1.868434 23
37 84 7 25 1.980818 1.980966 27
38 68 7 32 2.060674 2.060891 26
39 79 7 38 2.137566 2.137879 29
40 166 7 47 1.830455 1.830459 22
41 76 8 14 2.346785 2.349263 27
42 57 8 17 2.231335 2.231608 26
43 77 8 26 1.944484 1.944830 25
44 163 8 30 1.907417 1.907859 23
45 63 8 37 1.773785 1.773797 23
46 151 8 48 1.786878 1.786894 24
47 74 9 14 2.440423 2.442801 27
48 58 9 19 2.186162 2.186328 26
49 73 9 23 2.027617 2.027747 25
50 64 9 30 2.077886 2.078138 26
51 62 9 36 1.832625 1.832631 24
52 150 9 49 1.839714 1.839722 23
53 85 10 16 2.409990 2.411356 31
54 71 10 17 1.823669 1.824031 23
55 152 10 24 1.909785 1.910045 23
56 83 10 32 1.929780 1.930248 27
57 70 10 35 2.063903 2.064319 27
58 167 10 50 1.780875 1.780888 23
59 93 11 13 2.520974 2.522481 33
60 149 11 20 1.946191 1.946655 25
61 158 11 22 1.982253 1.982672 23
62 162 11 29 1.833375 1.833647 23
63 138 11 33 1.923052 1.923500 25
64 146 11 51 1.774539 1.774549 25
65 134 12 15 2.466256 2.467561 27
66 143 12 18 1.901639 1.901940 26
67 160 12 21 1.765009 1.765035 22
68 129 12 31 2.227160 2.227534 28
69 165 12 34 1.943038 1.943505 23
70 148 12 42 1.786424 1.786450 25
71 96 21 36 3.606410 3.607764 39
72 98 22 24 3.181574 3.183045 37
73 97 25 27 3.304662 3.307134 37
74 82 28 37 3.620908 3.621508 39

Timing

Factor
Cpu 252243.86
System 733.52
Elapsed 254303.56


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